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Substance Name: 2-Methylbutyrate
RN: 116-53-0
UNII: PX7ZNN5GXK
InChIKey: WLAMNBDJUVNPJU-UHFFFAOYSA-N

Molecular Formula

  • C5-H10-O2

Molecular Weight

  • 102.132
 
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Names and Synonyms

Name of Substance

  • 2-Methylbutyrate

Synonyms

  • 2-Methybutyric acid
  • 2-Methylbutanoic acid
  • 2-Methylbutanoic acid (dl)
  • 2-Methylbutyric acid
  • 2-Methylbutyric acid (natrual)
  • 2-Methylbutyric acid (VAN)
  • 4-02-00-00889 (Beilstein Handbook Reference)
  • Active valeric acid
  • AI3-24202
  • alpha-Methylbutyric acid
  • BRN 1098537
  • Butanoic acid, 2-methyl-
  • Butyric acid, 2-methyl-
  • DL-2-Methylbutyric acid
  • EC 204-145-2
  • EINECS 204-145-2
  • EINECS 209-982-7
  • Ethylmethylacetic acid
  • FEMA No. 2695
  • Methylethylacetic acid
  • NSC 7304
  • UNII-PX7ZNN5GXK
  • Valeric acid, active

Systematic Names

  • (1)-2-Methylbutyric acid
  • 2-Methylbutyric acid
  • Butanoic acid, 2-methyl-
  • Butyric acid, 2-methyl- (6CI,8CI)

Superlist Names

  • 2-Methylbutyric acid
  • Butyric acid, 2-methyl-

Registry Numbers

CAS Registry Number

  • 116-53-0

FDA UNII

  • PX7ZNN5GXK

Other Registry Number

  • 600-07-7

System Generated Number

  • 0000116530

Structure Descriptors

InChI

1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)

InChIKey

WLAMNBDJUVNPJU-UHFFFAOYSA-N

Smiles

C([C@@H](CC)C)(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 1460uL/kg (1.46mL/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

BEHAVIORAL: ATAXIA

GASTROINTESTINAL: OTHER CHANGES
Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 171, 1992.
rat LD50 oral 1870uL/kg (1.87mL/kg) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

MUSCULOSKELETAL: OTHER CHANGES
Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 171, 1992.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 176.5 deg C   EXP
pKa Dissociation Constant 4.81 (none) 18 EXP
log P (octanol-water) 1.18 (none)   EXP
Water Solubility 4.50E+04 mg/L 20 EXP
Vapor Pressure 0.491 mm Hg 25 EXP
Henry's Law Constant 1.47E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.79E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.